1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]-3-[(3-methoxycyclohexyl)methyl]urea

C23H36N4O5 — CID 164836046

IUPAC1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]-3-[(3-methoxycyclohexyl)methyl]urea
SMILESCOC1CCCC(CNC(=O)NCC2CCC3CN(C4CCC(=O)NC4=O)C(=O)C3C2)C1
InChIInChI=1S/C23H36N4O5/c1-32-17-4-2-3-14(9-17)11-24-23(31)25-12-15-5-6-16-13-27(22(30)18(16)10-15)19-7-8-20(28)26-21(19)29/h14-19H,2-13H2,1H3,(H2,24,25,31)(H,26,28,29)
InChIKeyMRMZFAXMGLMTRO-UHFFFAOYSA-N
MW448.56 g/mol
LogP1.17
Rot. Bonds6

About 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]-3-[(3-methoxycyclohexyl)methyl]urea

1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]-3-[(3-methoxycyclohexyl)methyl]urea (PubChem CID 164836046) has the molecular formula C23H36N4O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]-3-[(3-methoxycyclohexyl)methyl]urea.

Molecular Properties

Compound Name1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]-3-[(3-methoxycyclohexyl)methyl]urea
PubChem CID164836046
Molecular FormulaC23H36N4O5
Molecular Weight448.56 g/mol
Exact Mass448.27
IUPAC Name1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]-3-[(3-methoxycyclohexyl)methyl]urea
SMILESCOC1CCCC(CNC(=O)NCC2CCC3CN(C4CCC(=O)NC4=O)C(=O)C3C2)C1
InChIInChI=1S/C23H36N4O5/c1-32-17-4-2-3-14(9-17)11-24-23(31)25-12-15-5-6-16-13-27(22(30)18(16)10-15)19-7-8-20(28)26-21(19)29/h14-19H,2-13H2,1H3,(H2,24,25,31)(H,26,28,29)
InChIKeyMRMZFAXMGLMTRO-UHFFFAOYSA-N
XLogP1.17
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]-3-[(3-methoxycyclohexyl)methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]-3-[(3-methoxycyclohexyl)methyl]urea?
The IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]-3-[(3-methoxycyclohexyl)methyl]urea (CID 164836046) is 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]-3-[(3-methoxycyclohexyl)methyl]urea.
What is the SMILES notation for 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]-3-[(3-methoxycyclohexyl)methyl]urea?
The canonical SMILES for 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]-3-[(3-methoxycyclohexyl)methyl]urea is COC1CCCC(CNC(=O)NCC2CCC3CN(C4CCC(=O)NC4=O)C(=O)C3C2)C1.
What is the InChIKey of 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]-3-[(3-methoxycyclohexyl)methyl]urea?
The InChIKey is MRMZFAXMGLMTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O5/c1-32-17-4-2-3-14(9-17)11-24-23(31)25-12-15-5-6-16-13-27(22(30)18(16)10-15)19-7-8-20(28)26-21(19)29/h14-19H,2-13H2,1H3,(H2,24,25,31)(H,26,28,29).
What are the key properties of 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]-3-[(3-methoxycyclohexyl)methyl]urea?
1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]-3-[(3-methoxycyclohexyl)methyl]urea has a molecular weight of 448.56 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]-3-[(3-methoxycyclohexyl)methyl]urea is sourced from PubChem (CID 164836046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).